NPASS drugs

Drug Information

Drug ID:	NPD6380
Drug Name:	T-2307
Molecular Formula:	C25H35N5O2
Canonical SMILES:	NC(=N)c1ccc(cc1)OCCCC1CCN(CC1)CCCOc1ccc(cc1)C(=N)N
Standard InCHI:	InChI=1S/C25H35N5O2/c26-24(27)20-4-8-22(9-5-20)31-17-1-3-19-12-15-30(16-13-19)14-2-18-32-23-10-6-21(7-11-23)25(28)29/h4-11,19H,1-3,12-18H2,(H3,26,27)(H3,28,29)
Standard InCHIKey:	KUNDLEJVAIBADY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6380

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	191
0.1-0.2	1323
0.2-0.3	8192
0.3-0.4	4438
0.4-0.5	7320
0.5-0.6	8166
0.6-0.7	1189
0.7-0.8	71
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7721	NPC263835
Intermediate Similarity	0.7568	NPC212850
Intermediate Similarity	0.7568	NPC83289
Intermediate Similarity	0.7568	NPC189724
Intermediate Similarity	0.7518	NPC43275
Intermediate Similarity	0.75	NPC328267
Intermediate Similarity	0.7483	NPC247298
Intermediate Similarity	0.7413	NPC172403
Intermediate Similarity	0.7391	NPC256369
Intermediate Similarity	0.7386	NPC245974
Intermediate Similarity	0.7338	NPC321133
Intermediate Similarity	0.7329	NPC274732
Intermediate Similarity	0.7329	NPC471953
Intermediate Similarity	0.7273	NPC29477
Intermediate Similarity	0.7254	NPC217277
Intermediate Similarity	0.7241	NPC471306
Intermediate Similarity	0.7241	NPC471321
Intermediate Similarity	0.7219	NPC314682
Intermediate Similarity	0.7206	NPC26524
Intermediate Similarity	0.7205	NPC216816
Intermediate Similarity	0.719	NPC135349
Intermediate Similarity	0.7183	NPC471315
Intermediate Similarity	0.7183	NPC471314
Intermediate Similarity	0.7181	NPC237227
Intermediate Similarity	0.7179	NPC76412
Intermediate Similarity	0.7171	NPC213206
Intermediate Similarity	0.7171	NPC188163
Intermediate Similarity	0.7171	NPC328750
Intermediate Similarity	0.7171	NPC474915
Intermediate Similarity	0.7152	NPC476568
Intermediate Similarity	0.7133	NPC255253
Intermediate Similarity	0.7133	NPC211218
Intermediate Similarity	0.7103	NPC218323
Intermediate Similarity	0.7101	NPC303370
Intermediate Similarity	0.7099	NPC22014
Intermediate Similarity	0.7095	NPC307123
Intermediate Similarity	0.7095	NPC247018
Intermediate Similarity	0.7095	NPC97870
Intermediate Similarity	0.7092	NPC53596
Intermediate Similarity	0.7092	NPC17388
Intermediate Similarity	0.7092	NPC289330
Intermediate Similarity	0.7092	NPC160120
Intermediate Similarity	0.7092	NPC471308
Intermediate Similarity	0.7089	NPC13397
Intermediate Similarity	0.7089	NPC47672
Intermediate Similarity	0.7083	NPC95733
Intermediate Similarity	0.7083	NPC62101
Intermediate Similarity	0.7081	NPC25084
Intermediate Similarity	0.7081	NPC247639
Intermediate Similarity	0.7078	NPC78530
Intermediate Similarity	0.7075	NPC160193
Intermediate Similarity	0.7073	NPC475393
Intermediate Similarity	0.707	NPC7467
Intermediate Similarity	0.7063	NPC233926
Intermediate Similarity	0.7059	NPC166837
Intermediate Similarity	0.7059	NPC470925
Intermediate Similarity	0.7051	NPC296085
Intermediate Similarity	0.7047	NPC266425
Intermediate Similarity	0.702	NPC231884
Intermediate Similarity	0.702	NPC42793
Intermediate Similarity	0.702	NPC167944
Intermediate Similarity	0.7019	NPC187022
Intermediate Similarity	0.7019	NPC80129
Intermediate Similarity	0.7012	NPC254700
Intermediate Similarity	0.7007	NPC283079
Intermediate Similarity	0.7006	NPC16107
Intermediate Similarity	0.7006	NPC51957
Intermediate Similarity	0.7006	NPC210437
Intermediate Similarity	0.7006	NPC106295
Intermediate Similarity	0.7006	NPC476151
Intermediate Similarity	0.7006	NPC476144
Remote Similarity	0.6992	NPC42383
Remote Similarity	0.6987	NPC130926
Remote Similarity	0.6987	NPC185838
Remote Similarity	0.6986	NPC301713
Remote Similarity	0.6985	NPC95977
Remote Similarity	0.698	NPC118419
Remote Similarity	0.6968	NPC128019
Remote Similarity	0.6968	NPC136860
Remote Similarity	0.6968	NPC476567
Remote Similarity	0.6963	NPC309982
Remote Similarity	0.6957	NPC315257
Remote Similarity	0.6954	NPC11147
Remote Similarity	0.6948	NPC323204
Remote Similarity	0.6943	NPC71629
Remote Similarity	0.694	NPC326801
Remote Similarity	0.6933	NPC160692
Remote Similarity	0.6933	NPC325568
Remote Similarity	0.6923	NPC318357
Remote Similarity	0.6918	NPC258222
Remote Similarity	0.6918	NPC60538
Remote Similarity	0.6918	NPC477565
Remote Similarity	0.6918	NPC207824
Remote Similarity	0.6918	NPC320242
Remote Similarity	0.6918	NPC103379
Remote Similarity	0.6913	NPC308885
Remote Similarity	0.6913	NPC255550
Remote Similarity	0.6905	NPC66573
Remote Similarity	0.6899	NPC179825
Remote Similarity	0.6899	NPC321505
Remote Similarity	0.6899	NPC191376
Remote Similarity	0.6879	NPC323948
Remote Similarity	0.6879	NPC313414
Remote Similarity	0.6863	NPC214988
Remote Similarity	0.6863	NPC253429
Remote Similarity	0.6857	NPC249996
Remote Similarity	0.6855	NPC147390
Remote Similarity	0.6855	NPC476571
Remote Similarity	0.6855	NPC246587
Remote Similarity	0.6855	NPC135538
Remote Similarity	0.6855	NPC428
Remote Similarity	0.6855	NPC24233
Remote Similarity	0.6855	NPC475959
Remote Similarity	0.6852	NPC156311
Remote Similarity	0.6852	NPC477564
Remote Similarity	0.6852	NPC2295
Remote Similarity	0.6839	NPC476202
Remote Similarity	0.6838	NPC97811
Remote Similarity	0.6835	NPC132771
Remote Similarity	0.6832	NPC277669
Remote Similarity	0.6832	NPC76213
Remote Similarity	0.6828	NPC298486
Remote Similarity	0.6824	NPC251571
Remote Similarity	0.6821	NPC6854
Remote Similarity	0.6821	NPC169766
Remote Similarity	0.6821	NPC313737
Remote Similarity	0.6821	NPC267237
Remote Similarity	0.6821	NPC285078
Remote Similarity	0.6818	NPC36434
Remote Similarity	0.6813	NPC92541
Remote Similarity	0.6813	NPC219162
Remote Similarity	0.681	NPC287757
Remote Similarity	0.681	NPC123323
Remote Similarity	0.681	NPC319320
Remote Similarity	0.6809	NPC258992
Remote Similarity	0.6806	NPC83279
Remote Similarity	0.6803	NPC110131
Remote Similarity	0.68	NPC476570
Remote Similarity	0.6797	NPC307682
Remote Similarity	0.6797	NPC416184
Remote Similarity	0.6792	NPC253883
Remote Similarity	0.6792	NPC90844
Remote Similarity	0.6792	NPC277857
Remote Similarity	0.6792	NPC95075
Remote Similarity	0.6792	NPC144863
Remote Similarity	0.6792	NPC115144
Remote Similarity	0.6786	NPC250846
Remote Similarity	0.6786	NPC317272
Remote Similarity	0.6786	NPC42549
Remote Similarity	0.6786	NPC268503
Remote Similarity	0.6786	NPC256012
Remote Similarity	0.6786	NPC240841
Remote Similarity	0.6782	NPC195538
Remote Similarity	0.6781	NPC307020
Remote Similarity	0.678	NPC283207
Remote Similarity	0.6779	NPC155838
Remote Similarity	0.6776	NPC218530
Remote Similarity	0.6776	NPC29650
Remote Similarity	0.6774	NPC298821
Remote Similarity	0.6774	NPC168861
Remote Similarity	0.6772	NPC9373
Remote Similarity	0.6772	NPC189908
Remote Similarity	0.677	NPC274026
Remote Similarity	0.6768	NPC146288
Remote Similarity	0.6755	NPC93882
Remote Similarity	0.6755	NPC214869
Remote Similarity	0.6755	NPC130595
Remote Similarity	0.6753	NPC193528
Remote Similarity	0.6752	NPC470472
Remote Similarity	0.6743	NPC315542
Remote Similarity	0.6742	NPC471576
Remote Similarity	0.6736	NPC41801
Remote Similarity	0.6733	NPC195749
Remote Similarity	0.6733	NPC35961
Remote Similarity	0.6733	NPC52029
Remote Similarity	0.6732	NPC138365
Remote Similarity	0.6731	NPC123761
Remote Similarity	0.6728	NPC326316
Remote Similarity	0.6728	NPC81733
Remote Similarity	0.6727	NPC79328
Remote Similarity	0.6726	NPC4138
Remote Similarity	0.6726	NPC121275
Remote Similarity	0.6726	NPC284183
Remote Similarity	0.6725	NPC108434
Remote Similarity	0.6725	NPC317145
Remote Similarity	0.6725	NPC276890
Remote Similarity	0.6725	NPC10908
Remote Similarity	0.6725	NPC317439
Remote Similarity	0.6725	NPC198498
Remote Similarity	0.6725	NPC475215
Remote Similarity	0.6725	NPC227060
Remote Similarity	0.6725	NPC63646
Remote Similarity	0.6725	NPC76682
Remote Similarity	0.6725	NPC115284
Remote Similarity	0.6724	NPC475479
Remote Similarity	0.6724	NPC243454
Remote Similarity	0.6716	NPC192596
Remote Similarity	0.6715	NPC96224
Remote Similarity	0.6715	NPC24101
Remote Similarity	0.6715	NPC153690

Drug Structure

NPD6380 OpenBabel08211709092D 38 40 0 0 0 0 0 0 0 0999 V2000 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 2 0 0 0 0 5 9 2 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 2 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002118
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	437.28
ALogP	-2.3927
MLogP	3.44
XLogP	4.623
HDA	5
HBD	4
Rotatable Bonds	14
TPSA	121.44
RO5 Violation	1